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Comparative assessment of density functional methods for 3d transition-metal chemistry

โœ Scribed by Zhao, Yan; Truhlar, Donald G.


Book ID
121655841
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
247 KB
Volume
124
Category
Article
ISSN
0021-9606

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Benchmarking approximate density functio
โœ Nathan E. Schultz; Yan Zhao; Donald G. Truhlar ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 143 KB

## Abstract Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relati